GENERAL INFO

Title: 000052392
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34040
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 29 N 1 O 3
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1058.54020496 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5076 0.1145 -3.4297 3.4690

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.1975 -135.0183 -154.1099 -0.2257 6.8329 -1.5489

JOB |

Energies

Energy Value Units
SCF Done: -1058.54013918 Eh
Zero-point correction 0.453279 Eh
Thermal correction to Energy 0.476348 Eh
Thermal correction to Enthalpy 0.477292 Eh
Thermal correction to Gibbs Free Energy 0.400281 Eh
Sum of electronic and zero-point Energies -1058.086860 Eh
Sum of electronic and thermal Energies -1058.063791 Eh
Sum of electronic and thermal Enthalpies -1058.062847 Eh
Sum of electronic and thermal Free Energies -1058.139858 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5787 0.5412 -3.3778 3.4695

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.3700 -137.4862 -153.4544 -1.1511 -8.0819 1.4487

Report data Creative Commons License
This HTML file Creative Commons License